Interatomic interactions and electronic properties of NaCl-type TixAl1-xNy

A. L. Ivanovsky, R. F. Sabiryanov

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Using the non-empirical discrete-variational method, the calculations for clusters simulating cubic TiN and TixAl1-xNy alloys were carried out. The changes of the total density-of-states (TDOS) and local density-of-states (LDOS), of the charge distribution and the nature of the interatomic interactions occurring with the introduction of Al atoms into the sites of the TiN metallic sublattice are discussed.

Original languageEnglish (US)
Pages (from-to)1061-1064
Number of pages4
JournalJournal of Physics and Chemistry of Solids
Volume54
Issue number9
DOIs
StatePublished - Sep 1993
Externally publishedYes

Keywords

  • Ti-Al-N refractory alloy
  • charge distribution
  • chemical bonding
  • electronic structure

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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